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Comparison of a half-saturated S100A1 snapshot (green) extended for 100 ns beyond the initial 60 ns MD run against holo (A, red) and apo (B, blue) S100A1 structures (26, 29). These half-saturated snapshots show a closer resemblance to the closed apo state; similar trends are reported for three other extended half-saturated simulations. To see this figure in color, go online.
